46781278
  -OEChem-05201302082D

 51 54  0     0  0  0  0  0  0999 V2000
    4.3020    5.2783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    2.2850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9988    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    7.8085    5.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    2.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5526    8.3860    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.5405    4.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905    2.2783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    3.7749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    3.7816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5565    7.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6745    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6745    5.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    2.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8085    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5405    5.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584    6.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7925    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4167    8.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6847    8.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    6.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4505    5.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8904    2.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8985    3.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6425    2.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7842    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4129    9.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6808    9.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6592    1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7238    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584    2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982    4.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264    2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    7.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0737    8.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    8.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6310    8.3075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0269    8.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9967    7.1731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9838    5.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652    4.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1733    2.5749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460    0.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3008    9.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6784   10.5026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608    9.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0329    9.8917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4105   10.5093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7929    9.8869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1997    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7262    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 23  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  2  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  2  0  0  0  0
  8 31  2  0  0  0  0
  8 33  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  2  0  0  0  0
 10 32  1  0  0  0  0
 10 33  2  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 25  2  0  0  0  0
 15 24  1  0  0  0  0
 16 22  1  0  0  0  0
 17 34  1  0  0  0  0
 18 23  1  0  0  0  0
 18 26  2  0  0  0  0
 19 27  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 28  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 24 41  1  0  0  0  0
 25 29  1  0  0  0  0
 25 42  1  0  0  0  0
 26 30  1  0  0  0  0
 26 43  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 30  2  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
46781278

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
828

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAAAAAAA8YIECAAAAAADB1AAAHgIAAAAADAzBmAQz1scIFACgAyRiZASCCAkgIIAJiAAfTJiOLyKEsZuLOCDtwBWI6Aew4LwOoEABSAAaEABAgAKQADQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]benzo[a]phenoxazin-9-ylidene]-diethyl-ammonium;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
[5-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-9-benzo[a]phenoxazinylidene]-diethylammonium;chloride

> <PUBCHEM_IUPAC_NAME>
[5-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]benzo[a]phenoxazin-9-ylidene]-diethylazanium;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-[[4,6-bis(chloranyl)-1,3,5-triazin-2-yl]oxy]benzo[a]phenoxazin-9-ylidene]-diethyl-azanium;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-[(4,6-dichloro-s-triazin-2-yl)oxy]benzo[a]phenoxazin-9-ylidene]-diethyl-ammonium;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H18Cl2N5O2.ClH/c1-3-30(4-2)13-9-10-16-18(11-13)31-19-12-17(32-23-28-21(24)27-22(25)29-23)14-7-5-6-8-15(14)20(19)26-16;/h5-12H,3-4H2,1-2H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
AUZKZCKHIJIKDR-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
501.052608

> <PUBCHEM_MOLECULAR_FORMULA>
C23H18Cl3N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
502.78032

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)OC5=NC(=NC(=N5)Cl)Cl)OC2=C1)CC.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)OC5=NC(=NC(=N5)Cl)Cl)OC2=C1)CC.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
72.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
501.052608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  32  8
10  33  8
11  17  8
11  21  8
12  14  8
12  15  8
13  17  8
14  18  8
14  25  8
15  24  8
16  22  8
18  23  8
18  26  8
21  22  8
23  24  8
25  29  8
26  30  8
29  30  8
4  13  8
4  15  8
7  12  8
7  16  8
8  31  8
8  33  8
9  31  8
9  32  8

$$$$